3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 760818
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C24H34N4O3/c1-4-22-25-12-15-27(22)14-11-24(30)28-13-5-6-19(17-28)7-10-23(29)26-21-9-8-20(31-3)16-18(21)2/h8-9,12,15-16,19H,4-7,10-11,13-14,17H2,1-3H3,(H,26,29)
• InChIKey: GJAJATFKUYJFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8377895
• LogD (pH = 7.4): 2.6348045
• Log P: 2.8317444
• Molar Refractivity: 122.6394 cm^3
• Polarizability: 46.561695 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -5.3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7